3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid

C11H21NO4 — CID 82328302

IUPAC3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
SMILESCCCCCN(CC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-12(8-10(13)14)7-9(2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJAWSYDQHWQCQTN-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.28
Rot. Bonds9

About 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid

3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid (PubChem CID 82328302) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
PubChem CID82328302
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
SMILESCCCCCN(CC(=O)O)CC(C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-12(8-10(13)14)7-9(2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJAWSYDQHWQCQTN-UHFFFAOYSA-N
XLogP1.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[heptyl(hexyl)amino]-2-methylpropanoic acid
CID 82328811
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
3-[carboxymethyl(3-methoxypropyl)amino]-2-methylpropanoic acid
CID 82327474
2-[di(pentadecyl)amino]acetic acid
CID 101313622
3-[hexyl(3-propan-2-yloxypropyl)amino]-2-methylpropanoic acid
CID 82328417
2-[propyl(undecyl)amino]acetic acid
CID 146831092
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827
3-[[2-(dipropylamino)-2-oxoethyl]-propylamino]-2-methylpropanoic acid
CID 82327114
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[2-carboxyethyl(3-carboxypropyl)amino]-2-methylpropanoic acid
CID 82330638
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid (CID 82328302) is 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid is CCCCCN(CC(=O)O)CC(C)C(=O)O.
What is the InChIKey of 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid?
The InChIKey is JAWSYDQHWQCQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-4-5-6-12(8-10(13)14)7-9(2)11(15)16/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid?
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).